[
  {
    "molid": "mol16113",
    "smiles": "CN1CC[C@@H](NC(=O)Nc2ccc(C#N)cc2)C[C@@H]1c1nc2ccccc2[nH]1",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[NH+]1CC[C@@H](NC(=O)Nc2ccc(C#N)cc2)C[C@@H]1c1nc2ccccc2[nH]1",
        "std_free_energy": -7.495879173278809,
        "relative_population": 0.9097504873122068
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CN1CC[C@@H](NC(=O)Nc2ccc(C#N)cc2)C[C@@H]1c1[nH]c2ccccc2[nH+]1",
        "std_free_energy": -5.185286998748779,
        "relative_population": 0.09024951268779322
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "C[NH+]1CC[C@@H](NC(=O)Nc2ccc(C#N)cc2)C[C@@H]1c1[nH]c2ccccc2[nH+]1",
        "std_free_energy": 1.2543518543243408,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.0,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]